(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile

C34H31IrN2O2Si- — CID 176878560

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile

(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 176878560) has the molecular formula C34H31IrN2O2Si- and a molecular weight of 719.94 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
• PubChem CID: 176878560
• Molecular Formula: C34H31IrN2O2Si-
• Molecular Weight: 719.94 g/mol
• Exact Mass: 720.18
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
• SMILES: CC(=O)/C=C(/C)O.C[Si](C)(C)c1cccc(-c2ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc3c2)c1.[Ir]
• InChI: InChI=1S/C29H23N2Si.C5H8O2.Ir/c1-32(2,3)26-9-6-8-20(18-26)21-11-12-28-23(15-21)13-14-31-29(28)24-16-22-7-4-5-10-27(22)25(17-24)19-30;1-4(6)3-5(2)7;/h4-15,17-18H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: HCTYQRWLYKLIGA-LWFKIUJUSA-N
• XLogP: 7.97
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.94
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile (CID 176878560) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile is CC(=O)/C=C(/C)O.C[Si](C)(C)c1cccc(-c2ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc3c2)c1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?

The InChIKey is HCTYQRWLYKLIGA-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H23N2Si.C5H8O2.Ir/c1-32(2,3)26-9-6-8-20(18-26)21-11-12-28-23(15-21)13-14-31-29(28)24-16-22-7-4-5-10-27(22)25(17-24)19-30;1-4(6)3-5(2)7;/h4-15,17-18H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?

(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 719.94 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 176878560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).